REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cm7_1_A DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHc DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGcKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.768 174.700 0.113 0.000 1.109 254 T CA 0.000 62.160 62.100 0.100 0.000 1.349 254 T CB 0.000 68.917 68.868 0.082 0.000 0.612 255 N N 0.607 119.427 118.700 0.200 0.000 2.708 255 N HA -0.155 4.586 4.740 0.002 0.000 0.251 255 N C -0.797 174.778 175.510 0.109 0.000 1.123 255 N CA 0.987 54.162 53.050 0.208 0.000 0.739 255 N CB -0.870 37.700 38.487 0.137 0.000 1.113 255 N HN 0.546 nan 8.380 nan 0.000 0.561 256 L N 0.953 122.183 121.223 0.011 0.000 2.454 256 L HA 0.430 4.771 4.340 0.002 0.000 0.258 256 L C -2.085 174.643 176.870 -0.237 0.000 1.025 256 L CA -1.514 53.283 54.840 -0.071 0.000 0.901 256 L CB 1.345 43.390 42.059 -0.023 0.000 1.210 256 L HN -0.067 nan 8.230 nan 0.000 0.457 257 P HA 0.031 nan 4.420 nan 0.000 0.263 257 P C 0.348 177.517 177.300 -0.217 0.000 1.195 257 P CA -0.105 62.648 63.100 -0.577 0.000 0.762 257 P CB 0.955 32.497 31.700 -0.264 0.000 0.799 258 R N 2.378 122.767 120.500 -0.185 0.000 2.285 258 R HA -0.028 4.314 4.340 0.002 0.000 0.213 258 R C 1.057 177.340 176.300 -0.028 0.000 1.068 258 R CA 0.829 56.882 56.100 -0.078 0.000 1.004 258 R CB -0.145 30.120 30.300 -0.059 0.000 0.873 258 R HN 0.587 nan 8.270 nan 0.000 0.467 259 N N -0.777 117.926 118.700 0.005 0.000 2.651 259 N HA 0.128 4.869 4.740 0.002 0.000 0.277 259 N C -2.369 173.163 175.510 0.037 0.000 1.787 259 N CA -1.154 51.909 53.050 0.022 0.000 0.818 259 N CB 1.054 39.574 38.487 0.054 0.000 1.316 259 N HN -0.161 nan 8.380 nan 0.000 0.503 260 P HA -0.144 nan 4.420 nan 0.000 0.222 260 P C 1.270 178.543 177.300 -0.045 0.000 1.142 260 P CA 1.143 64.258 63.100 0.025 0.000 0.788 260 P CB 0.044 31.744 31.700 0.001 0.000 0.767 261 S N -2.541 113.113 115.700 -0.078 0.000 2.653 261 S HA -0.015 4.456 4.470 0.002 0.000 0.233 261 S C 1.198 175.685 174.600 -0.189 0.000 0.970 261 S CA 0.755 58.879 58.200 -0.127 0.000 0.947 261 S CB -0.763 62.357 63.200 -0.134 0.000 0.771 261 S HN -0.006 nan 8.310 nan 0.000 0.538 262 M N 0.042 119.527 119.600 -0.192 0.000 2.687 262 M HA 0.448 4.929 4.480 0.002 0.000 0.413 262 M C 1.316 177.331 176.300 -0.474 0.000 1.216 262 M CA -0.167 54.975 55.300 -0.263 0.000 0.871 262 M CB -0.093 32.330 32.600 -0.295 0.000 1.481 262 M HN 0.396 nan 8.290 nan 0.000 0.521 263 A N -0.064 122.463 122.820 -0.489 0.000 2.119 263 A HA -0.021 4.300 4.320 0.002 0.000 0.217 263 A C 0.469 177.728 177.584 -0.541 0.000 1.153 263 A CA 0.872 52.437 52.037 -0.787 0.000 0.692 263 A CB -0.429 18.399 19.000 -0.287 0.000 0.799 263 A HN 0.364 nan 8.150 nan 0.000 0.458 264 D N -2.164 118.051 120.400 -0.309 0.000 2.304 264 D HA 0.327 4.968 4.640 0.002 0.000 0.250 264 D C 0.652 176.894 176.300 -0.097 0.000 1.107 264 D CA -0.193 53.722 54.000 -0.141 0.000 0.885 264 D CB 0.533 41.287 40.800 -0.077 0.000 1.192 264 D HN 0.292 nan 8.370 nan 0.000 0.436 265 Y N 3.071 123.319 120.300 -0.086 0.000 2.181 265 Y HA -0.202 4.349 4.550 0.002 0.000 0.288 265 Y C 1.747 177.668 175.900 0.035 0.000 1.146 265 Y CA 1.525 59.617 58.100 -0.013 0.000 1.164 265 Y CB 0.239 38.717 38.460 0.029 0.000 0.982 265 Y HN 0.424 nan 8.280 nan 0.000 0.515 266 E N 0.600 120.856 120.200 0.094 0.000 2.097 266 E HA -0.269 4.082 4.350 0.002 0.000 0.196 266 E C 2.411 179.074 176.600 0.105 0.000 1.000 266 E CA 1.204 57.668 56.400 0.107 0.000 0.804 266 E CB -0.764 29.035 29.700 0.164 0.000 0.740 266 E HN 0.615 nan 8.360 nan 0.000 0.454 267 A N 1.930 124.752 122.820 0.002 0.000 1.858 267 A HA -0.203 4.118 4.320 0.002 0.000 0.216 267 A C 2.227 179.801 177.584 -0.017 0.000 1.190 267 A CA 1.653 53.671 52.037 -0.032 0.000 0.617 267 A CB -0.503 18.426 19.000 -0.118 0.000 0.827 267 A HN 0.140 nan 8.150 nan 0.000 0.443 268 R N -0.864 119.595 120.500 -0.069 0.000 2.092 268 R HA 0.070 4.411 4.340 0.002 0.000 0.231 268 R C 2.103 178.427 176.300 0.041 0.000 1.119 268 R CA 1.242 57.340 56.100 -0.005 0.000 0.970 268 R CB -0.492 29.847 30.300 0.065 0.000 0.864 268 R HN 0.626 nan 8.270 nan 0.000 0.440 269 I N 0.457 120.952 120.570 -0.125 0.000 2.361 269 I HA -0.244 3.927 4.170 0.002 0.000 0.251 269 I C 1.328 177.441 176.117 -0.007 0.000 1.133 269 I CA 1.280 62.494 61.300 -0.142 0.000 1.413 269 I CB 0.054 37.743 38.000 -0.517 0.000 1.073 269 I HN 0.061 nan 8.210 nan 0.000 0.424 270 F N 0.821 120.749 119.950 -0.037 0.000 2.293 270 F HA -0.169 4.359 4.527 0.002 0.000 0.300 270 F C 2.574 178.356 175.800 -0.031 0.000 1.086 270 F CA 1.615 59.603 58.000 -0.021 0.000 1.375 270 F CB -0.528 38.443 39.000 -0.049 0.000 1.045 270 F HN 0.156 nan 8.300 nan 0.000 0.516 271 T N -2.116 112.458 114.554 0.033 0.000 3.400 271 T HA -0.073 4.279 4.350 0.002 0.000 0.254 271 T C 0.127 174.572 174.700 -0.425 0.000 1.153 271 T CA 0.274 62.261 62.100 -0.187 0.000 1.012 271 T CB -1.406 67.299 68.868 -0.273 0.000 0.994 271 T HN 0.059 nan 8.240 nan 0.000 0.555 272 F N 1.034 120.972 119.950 -0.021 0.000 2.449 272 F HA 0.606 5.134 4.527 0.002 0.000 0.344 272 F C 1.407 177.245 175.800 0.064 0.000 1.180 272 F CA -1.343 56.657 58.000 -0.001 0.000 1.209 272 F CB 0.568 39.443 39.000 -0.208 0.000 1.440 272 F HN 0.176 nan 8.300 nan 0.000 0.526 273 G N 0.479 109.406 108.800 0.211 0.000 2.830 273 G HA2 -0.052 3.910 3.960 0.002 0.000 0.172 273 G HA3 -0.052 3.910 3.960 0.002 0.000 0.172 273 G C 0.562 175.584 174.900 0.203 0.000 1.782 273 G CA -0.060 45.140 45.100 0.167 0.000 0.900 273 G HN 0.297 nan 8.290 nan 0.000 0.389 274 T N 1.335 115.986 114.554 0.162 0.000 4.729 274 T HA 0.013 4.365 4.350 0.002 0.000 0.219 274 T C 0.038 174.849 174.700 0.183 0.000 0.849 274 T CA -0.253 61.923 62.100 0.126 0.000 0.968 274 T CB -0.532 68.367 68.868 0.052 0.000 1.436 274 T HN 0.344 nan 8.240 nan 0.000 1.056 275 W N 4.299 125.660 121.300 0.101 0.000 2.429 275 W HA 0.159 4.820 4.660 0.002 0.000 0.431 275 W C 0.821 177.368 176.519 0.047 0.000 1.038 275 W CA -1.103 56.340 57.345 0.163 0.000 1.635 275 W CB -0.286 29.328 29.460 0.258 0.000 1.721 275 W HN 0.646 nan 8.180 nan 0.000 0.366 276 I N 2.846 123.149 120.570 -0.446 0.000 3.176 276 I HA -0.009 4.162 4.170 0.002 0.000 0.275 276 I C -0.302 175.405 176.117 -0.683 0.000 1.298 276 I CA 0.508 61.488 61.300 -0.533 0.000 1.445 276 I CB -0.322 37.336 38.000 -0.571 0.000 1.075 276 I HN 0.075 nan 8.210 nan 0.000 0.482 277 Y N 1.659 121.472 120.300 -0.811 0.000 2.301 277 Y HA 0.357 4.908 4.550 0.002 0.000 0.325 277 Y C 1.228 176.995 175.900 -0.222 0.000 1.203 277 Y CA -0.738 57.008 58.100 -0.590 0.000 1.255 277 Y CB 1.051 39.017 38.460 -0.823 0.000 1.232 277 Y HN 0.083 nan 8.280 nan 0.000 0.501 278 S N 0.994 116.754 115.700 0.099 0.000 3.548 278 S HA 0.503 4.975 4.470 0.002 0.000 0.195 278 S C -0.789 173.903 174.600 0.153 0.000 1.432 278 S CA -0.563 57.709 58.200 0.119 0.000 1.087 278 S CB -0.820 62.420 63.200 0.065 0.000 1.337 278 S HN 0.338 nan 8.310 nan 0.000 0.505 279 V N 2.332 122.378 119.914 0.219 0.000 2.462 279 V HA 0.305 4.426 4.120 0.002 0.000 0.288 279 V C 0.186 176.275 176.094 -0.008 0.000 1.020 279 V CA -1.046 61.303 62.300 0.083 0.000 0.857 279 V CB 1.401 33.226 31.823 0.003 0.000 1.013 279 V HN 0.818 nan 8.190 nan 0.000 0.431 280 N N 4.136 122.786 118.700 -0.083 0.000 2.142 280 N HA -0.111 4.630 4.740 0.002 0.000 0.282 280 N C 1.359 176.624 175.510 -0.408 0.000 1.342 280 N CA 0.649 53.599 53.050 -0.166 0.000 0.831 280 N CB 0.853 39.263 38.487 -0.128 0.000 1.083 280 N HN 0.878 nan 8.380 nan 0.000 0.492 281 K N 3.454 123.514 120.400 -0.567 0.000 2.057 281 K HA -0.153 4.169 4.320 0.002 0.000 0.206 281 K C 1.320 177.430 176.600 -0.818 0.000 1.050 281 K CA 1.296 56.890 56.287 -1.155 0.000 0.935 281 K CB -0.066 31.602 32.500 -1.386 0.000 0.715 281 K HN 0.416 nan 8.250 nan 0.000 0.439 282 E N 0.939 120.883 120.200 -0.426 0.000 2.160 282 E HA -0.159 4.193 4.350 0.002 0.000 0.195 282 E C 2.156 178.712 176.600 -0.074 0.000 0.991 282 E CA 1.341 57.642 56.400 -0.165 0.000 0.810 282 E CB 0.018 29.684 29.700 -0.057 0.000 0.742 282 E HN 0.409 nan 8.360 nan 0.000 0.466 283 Q N -0.398 119.296 119.800 -0.177 0.000 2.020 283 Q HA -0.069 4.272 4.340 0.002 0.000 0.198 283 Q C 2.262 178.130 176.000 -0.220 0.000 0.974 283 Q CA 0.849 56.568 55.803 -0.140 0.000 0.829 283 Q CB -0.054 28.590 28.738 -0.156 0.000 0.894 283 Q HN 0.290 nan 8.270 nan 0.000 0.433 284 L N 0.359 121.340 121.223 -0.403 0.000 2.043 284 L HA -0.278 4.064 4.340 0.002 0.000 0.212 284 L C 2.517 179.340 176.870 -0.079 0.000 1.075 284 L CA 1.337 55.917 54.840 -0.432 0.000 0.752 284 L CB -0.676 40.999 42.059 -0.640 0.000 0.891 284 L HN 0.227 nan 8.230 nan 0.000 0.432 285 A N -0.092 122.677 122.820 -0.086 0.000 1.865 285 A HA -0.254 4.067 4.320 0.002 0.000 0.217 285 A C 2.412 180.203 177.584 0.345 0.000 1.191 285 A CA 1.914 54.002 52.037 0.085 0.000 0.623 285 A CB -0.596 18.294 19.000 -0.183 0.000 0.826 285 A HN 0.318 nan 8.150 nan 0.000 0.444 286 R N -0.805 119.940 120.500 0.407 0.000 2.105 286 R HA -0.117 4.224 4.340 0.002 0.000 0.239 286 R C 2.232 178.727 176.300 0.326 0.000 1.135 286 R CA 1.215 57.545 56.100 0.382 0.000 0.967 286 R CB -0.406 30.047 30.300 0.255 0.000 0.861 286 R HN 0.518 nan 8.270 nan 0.000 0.442 287 A N -0.300 122.489 122.820 -0.052 0.000 2.209 287 A HA 0.110 4.431 4.320 0.002 0.000 0.212 287 A C 1.235 179.017 177.584 0.331 0.000 1.158 287 A CA 1.021 52.725 52.037 -0.555 0.000 0.742 287 A CB -0.139 18.434 19.000 -0.713 0.000 0.790 287 A HN 0.501 nan 8.150 nan 0.000 0.472 288 G N -2.208 106.861 108.800 0.448 0.000 2.141 288 G HA2 -0.193 3.768 3.960 0.002 0.000 0.195 288 G HA3 -0.193 3.768 3.960 0.002 0.000 0.195 288 G C -0.185 174.767 174.900 0.087 0.000 1.012 288 G CA -0.106 45.195 45.100 0.335 0.000 0.696 288 G HN 0.338 nan 8.290 nan 0.000 0.508 289 F N 0.127 120.109 119.950 0.054 0.000 2.458 289 F HA 0.735 5.264 4.527 0.002 0.000 0.330 289 F C 0.539 176.357 175.800 0.028 0.000 1.082 289 F CA -1.289 56.672 58.000 -0.066 0.000 0.995 289 F CB 1.426 40.362 39.000 -0.106 0.000 1.170 289 F HN 0.249 nan 8.300 nan 0.000 0.478 290 Y N 0.580 120.951 120.300 0.118 0.000 2.524 290 Y HA 0.870 5.421 4.550 0.002 0.000 0.344 290 Y C -0.602 175.188 175.900 -0.184 0.000 1.012 290 Y CA -2.118 55.932 58.100 -0.084 0.000 1.068 290 Y CB 0.552 38.947 38.460 -0.107 0.000 1.249 290 Y HN 0.698 nan 8.280 nan 0.000 0.468 291 A N 2.860 125.438 122.820 -0.402 0.000 2.340 291 A HA 0.566 4.887 4.320 0.002 0.000 0.268 291 A C -0.239 177.333 177.584 -0.021 0.000 1.100 291 A CA -0.767 51.093 52.037 -0.294 0.000 0.803 291 A CB 0.173 18.816 19.000 -0.595 0.000 1.043 291 A HN 0.961 nan 8.150 nan 0.000 0.488 292 L N 2.280 123.538 121.223 0.057 0.000 3.094 292 L HA 0.274 4.615 4.340 0.002 0.000 0.254 292 L C 1.559 178.475 176.870 0.077 0.000 1.298 292 L CA 0.364 55.255 54.840 0.085 0.000 1.050 292 L CB -0.190 41.915 42.059 0.077 0.000 1.420 292 L HN 1.164 nan 8.230 nan 0.000 0.548 293 G N 1.182 110.030 108.800 0.080 0.000 2.256 293 G HA2 -0.316 3.645 3.960 0.002 0.000 0.279 293 G HA3 -0.316 3.645 3.960 0.002 0.000 0.279 293 G C 0.202 175.156 174.900 0.090 0.000 0.998 293 G CA 1.212 46.362 45.100 0.084 0.000 0.720 293 G HN 0.676 nan 8.290 nan 0.000 0.521 294 E N -1.662 118.597 120.200 0.098 0.000 2.314 294 E HA 0.612 4.964 4.350 0.002 0.000 0.272 294 E C 0.948 177.603 176.600 0.093 0.000 0.884 294 E CA -0.618 55.833 56.400 0.084 0.000 0.753 294 E CB 1.436 31.169 29.700 0.055 0.000 1.213 294 E HN 1.430 nan 8.360 nan 0.000 0.432 295 G N 3.214 112.067 108.800 0.089 0.000 2.602 295 G HA2 -0.388 3.573 3.960 0.002 0.000 0.306 295 G HA3 -0.388 3.573 3.960 0.002 0.000 0.306 295 G C 0.348 175.243 174.900 -0.008 0.000 1.301 295 G CA 0.794 45.934 45.100 0.068 0.000 0.974 295 G HN 0.952 nan 8.290 nan 0.000 0.547 296 D N 0.640 120.864 120.400 -0.295 0.000 2.368 296 D HA 0.121 4.763 4.640 0.002 0.000 0.218 296 D C 0.612 176.995 176.300 0.139 0.000 1.112 296 D CA 0.061 53.769 54.000 -0.488 0.000 0.834 296 D CB -0.114 40.079 40.800 -1.012 0.000 0.953 296 D HN 0.616 nan 8.370 nan 0.000 0.505 297 K N 0.777 121.246 120.400 0.115 0.000 2.472 297 K HA 0.249 4.571 4.320 0.002 0.000 0.280 297 K C 0.319 177.040 176.600 0.201 0.000 1.028 297 K CA -0.031 56.342 56.287 0.144 0.000 1.045 297 K CB 1.362 33.902 32.500 0.066 0.000 0.902 297 K HN 0.095 nan 8.250 nan 0.000 0.478 298 V N -0.417 119.637 119.914 0.234 0.000 3.126 298 V HA 0.643 4.764 4.120 0.002 0.000 0.314 298 V C -0.710 175.427 176.094 0.071 0.000 1.138 298 V CA -1.090 61.306 62.300 0.160 0.000 1.034 298 V CB 2.050 34.038 31.823 0.276 0.000 1.075 298 V HN 0.751 nan 8.190 nan 0.000 0.442 299 K N 0.555 120.824 120.400 -0.220 0.000 2.498 299 K HA 0.577 4.898 4.320 0.002 0.000 0.254 299 K C -1.127 174.981 176.600 -0.819 0.000 0.933 299 K CA -0.479 55.538 56.287 -0.449 0.000 0.806 299 K CB 2.155 34.385 32.500 -0.450 0.000 1.301 299 K HN 1.161 nan 8.250 nan 0.000 0.432 300 C N 4.846 123.633 119.300 -0.854 0.000 2.644 300 C HA 0.235 4.697 4.460 0.002 0.000 0.417 300 C C 1.846 176.598 174.990 -0.397 0.000 1.304 300 C CA -0.454 58.009 59.018 -0.926 0.000 2.035 300 C CB -0.907 26.236 27.740 -0.996 0.000 2.673 300 C HN 0.907 nan 8.230 nan 0.000 0.602 301 F N 3.193 123.022 119.950 -0.202 0.000 2.502 301 F HA 0.064 4.593 4.527 0.002 0.000 0.298 301 F C 1.925 177.724 175.800 -0.001 0.000 1.111 301 F CA 1.770 59.816 58.000 0.078 0.000 1.445 301 F CB -0.699 38.329 39.000 0.047 0.000 1.081 301 F HN 0.813 nan 8.300 nan 0.000 0.558 302 H N 0.243 118.737 119.070 -0.960 0.000 2.367 302 H HA 0.079 4.636 4.556 0.002 0.000 0.304 302 H C 2.170 177.304 175.328 -0.324 0.000 1.023 302 H CA 1.596 57.163 56.048 -0.802 0.000 1.342 302 H CB -0.171 28.974 29.762 -1.028 0.000 1.486 302 H HN 0.369 nan 8.280 nan 0.000 0.596 303 c N -0.071 118.501 118.600 -0.047 0.000 2.468 303 c HA 0.397 4.968 4.570 0.002 0.000 0.277 303 c C 1.847 175.864 174.090 -0.122 0.000 1.400 303 c CA 0.473 56.795 56.329 -0.012 0.000 1.770 303 c CB -0.603 41.934 42.510 0.045 0.000 1.905 303 c HN 0.778 nan 8.230 nan 0.000 0.519 304 G N 0.570 109.240 108.800 -0.216 0.000 2.143 304 G HA2 0.027 3.988 3.960 0.002 0.000 0.248 304 G HA3 0.027 3.988 3.960 0.002 0.000 0.248 304 G C 0.367 175.045 174.900 -0.370 0.000 0.991 304 G CA 0.201 45.170 45.100 -0.219 0.000 0.689 304 G HN 1.137 nan 8.290 nan 0.000 0.522 305 G N -0.230 108.169 108.800 -0.668 0.000 2.441 305 G HA2 0.639 4.600 3.960 0.002 0.000 0.243 305 G HA3 0.639 4.600 3.960 0.002 0.000 0.243 305 G C 0.482 174.911 174.900 -0.784 0.000 1.281 305 G CA 0.492 44.748 45.100 -1.408 0.000 0.854 305 G HN 1.299 nan 8.290 nan 0.000 0.560 306 G N 0.505 109.048 108.800 -0.428 0.000 2.513 306 G HA2 0.557 4.518 3.960 0.002 0.000 0.317 306 G HA3 0.557 4.518 3.960 0.002 0.000 0.317 306 G C -1.116 173.813 174.900 0.049 0.000 1.277 306 G CA -0.536 44.513 45.100 -0.084 0.000 0.955 306 G HN 0.470 nan 8.290 nan 0.000 0.484 307 L N 1.896 123.155 121.223 0.060 0.000 2.410 307 L HA 0.613 4.954 4.340 0.002 0.000 0.270 307 L C 0.322 177.131 176.870 -0.100 0.000 0.983 307 L CA -0.531 54.260 54.840 -0.082 0.000 0.822 307 L CB 1.474 43.482 42.059 -0.085 0.000 1.285 307 L HN 0.621 nan 8.230 nan 0.000 0.409 308 T N -0.604 113.800 114.554 -0.250 0.000 2.927 308 T HA 0.501 4.852 4.350 0.002 0.000 0.286 308 T C -0.411 174.080 174.700 -0.348 0.000 1.040 308 T CA -0.526 61.459 62.100 -0.193 0.000 1.010 308 T CB 1.657 70.442 68.868 -0.138 0.000 1.177 308 T HN 0.517 nan 8.240 nan 0.000 0.546 309 D N -0.533 119.738 120.400 -0.215 0.000 2.775 309 D HA -0.116 4.526 4.640 0.002 0.000 0.235 309 D C -1.221 174.970 176.300 -0.182 0.000 1.120 309 D CA 0.357 54.255 54.000 -0.170 0.000 0.708 309 D CB -1.410 39.293 40.800 -0.162 0.000 1.084 309 D HN 0.533 nan 8.370 nan 0.000 0.434 310 W N 1.564 122.829 121.300 -0.059 0.000 2.520 310 W HA 0.080 4.741 4.660 0.002 0.000 0.337 310 W C 1.405 177.932 176.519 0.013 0.000 1.406 310 W CA 0.093 57.432 57.345 -0.010 0.000 1.318 310 W CB 0.365 29.830 29.460 0.008 0.000 1.338 310 W HN -0.092 nan 8.180 nan 0.000 0.570 311 K N 4.835 125.365 120.400 0.217 0.000 2.106 311 K HA 0.245 4.567 4.320 0.002 0.000 0.246 311 K C -1.517 175.203 176.600 0.200 0.000 0.987 311 K CA -1.573 54.813 56.287 0.164 0.000 0.904 311 K CB 0.995 33.555 32.500 0.099 0.000 1.071 311 K HN 0.056 nan 8.250 nan 0.000 0.453 312 P HA -0.150 nan 4.420 nan 0.000 0.219 312 P C 1.110 178.487 177.300 0.128 0.000 1.150 312 P CA 1.041 64.220 63.100 0.132 0.000 0.814 312 P CB 0.193 31.950 31.700 0.094 0.000 0.787 313 S N -1.232 114.541 115.700 0.122 0.000 2.461 313 S HA -0.034 4.437 4.470 0.002 0.000 0.228 313 S C 0.753 175.440 174.600 0.145 0.000 1.005 313 S CA 0.093 58.361 58.200 0.112 0.000 0.942 313 S CB -0.881 62.373 63.200 0.090 0.000 0.776 313 S HN 0.167 nan 8.310 nan 0.000 0.514 314 E N 1.924 122.243 120.200 0.198 0.000 2.316 314 E HA 0.291 4.643 4.350 0.002 0.000 0.275 314 E C -1.144 175.644 176.600 0.314 0.000 1.029 314 E CA -0.291 56.262 56.400 0.255 0.000 0.871 314 E CB 0.675 30.539 29.700 0.274 0.000 1.022 314 E HN 0.331 nan 8.360 nan 0.000 0.418 315 D N 4.150 124.724 120.400 0.290 0.000 2.280 315 D HA 0.162 4.803 4.640 0.002 0.000 0.236 315 D C -1.918 174.585 176.300 0.338 0.000 1.082 315 D CA -2.459 51.702 54.000 0.269 0.000 0.834 315 D CB 1.398 42.346 40.800 0.245 0.000 1.100 315 D HN 0.014 nan 8.370 nan 0.000 0.486 316 P HA -0.227 nan 4.420 nan 0.000 0.219 316 P C 0.997 178.441 177.300 0.241 0.000 1.159 316 P CA 1.773 64.912 63.100 0.066 0.000 0.944 316 P CB -0.082 31.410 31.700 -0.345 0.000 0.792 317 W N -0.023 121.461 121.300 0.308 0.000 2.335 317 W HA -0.163 4.498 4.660 0.002 0.000 0.311 317 W C 2.706 179.482 176.519 0.427 0.000 1.213 317 W CA 1.002 58.550 57.345 0.339 0.000 1.274 317 W CB -0.785 28.756 29.460 0.134 0.000 1.148 317 W HN 0.064 nan 8.180 nan 0.000 0.498 318 E N 0.298 120.867 120.200 0.615 0.000 2.058 318 E HA -0.259 4.093 4.350 0.002 0.000 0.194 318 E C 2.013 178.825 176.600 0.355 0.000 0.997 318 E CA 1.458 58.120 56.400 0.437 0.000 0.801 318 E CB -0.186 29.691 29.700 0.295 0.000 0.746 318 E HN 0.294 nan 8.360 nan 0.000 0.450 319 Q N -0.322 119.705 119.800 0.378 0.000 2.079 319 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 319 Q C 2.143 178.469 176.000 0.543 0.000 0.974 319 Q CA 1.373 57.391 55.803 0.358 0.000 0.840 319 Q CB -0.748 28.160 28.738 0.284 0.000 0.898 319 Q HN 0.613 nan 8.270 nan 0.000 0.430 320 H N 0.062 119.456 119.070 0.541 0.000 2.353 320 H HA -0.169 4.389 4.556 0.002 0.000 0.298 320 H C 1.794 177.443 175.328 0.536 0.000 1.103 320 H CA 1.347 57.786 56.048 0.652 0.000 1.293 320 H CB 0.332 30.489 29.762 0.659 0.000 1.372 320 H HN 0.306 nan 8.280 nan 0.000 0.501 321 A N 0.604 123.778 122.820 0.590 0.000 1.898 321 A HA -0.090 4.231 4.320 0.002 0.000 0.214 321 A C 2.231 179.929 177.584 0.190 0.000 1.183 321 A CA 1.103 53.380 52.037 0.399 0.000 0.622 321 A CB -0.360 18.874 19.000 0.390 0.000 0.824 321 A HN 0.387 nan 8.150 nan 0.000 0.444 322 K N -1.342 119.036 120.400 -0.036 0.000 2.063 322 K HA -0.205 4.116 4.320 0.002 0.000 0.208 322 K C 1.722 178.021 176.600 -0.501 0.000 1.048 322 K CA 1.889 57.855 56.287 -0.534 0.000 0.928 322 K CB -0.227 31.827 32.500 -0.744 0.000 0.713 322 K HN 0.713 nan 8.250 nan 0.000 0.442 323 W N -1.135 120.182 121.300 0.028 0.000 2.630 323 W HA 0.078 4.739 4.660 0.002 0.000 0.275 323 W C 0.239 176.543 176.519 -0.359 0.000 1.192 323 W CA -0.374 56.849 57.345 -0.204 0.000 1.410 323 W CB 0.359 29.649 29.460 -0.284 0.000 1.075 323 W HN -0.087 nan 8.180 nan 0.000 0.581 324 Y N 0.941 121.510 120.300 0.448 0.000 2.562 324 Y HA 0.288 4.839 4.550 0.002 0.000 0.363 324 Y C -1.738 174.352 175.900 0.317 0.000 0.991 324 Y CA -2.532 55.776 58.100 0.346 0.000 1.121 324 Y CB -0.095 38.560 38.460 0.325 0.000 1.159 324 Y HN -0.184 nan 8.280 nan 0.000 0.651 325 P HA -0.122 nan 4.420 nan 0.000 0.225 325 P C 1.492 178.906 177.300 0.189 0.000 1.148 325 P CA 1.350 64.619 63.100 0.282 0.000 0.779 325 P CB 0.356 32.183 31.700 0.212 0.000 0.780 326 G N -0.460 108.455 108.800 0.192 0.000 2.511 326 G HA2 -0.146 3.815 3.960 0.002 0.000 0.217 326 G HA3 -0.146 3.815 3.960 0.002 0.000 0.217 326 G C 0.421 175.391 174.900 0.116 0.000 1.133 326 G CA -0.189 44.991 45.100 0.133 0.000 0.792 326 G HN 0.317 nan 8.290 nan 0.000 0.539 327 c N 1.826 120.521 118.600 0.157 0.000 2.067 327 c HA 0.024 4.596 4.570 0.002 0.000 0.408 327 c C 2.402 176.464 174.090 -0.046 0.000 1.539 327 c CA 0.394 56.778 56.329 0.092 0.000 1.434 327 c CB -0.590 42.020 42.510 0.167 0.000 2.621 327 c HN 0.670 nan 8.230 nan 0.000 0.610 328 K N 4.348 124.662 120.400 -0.143 0.000 2.032 328 K HA -0.217 4.104 4.320 0.002 0.000 0.209 328 K C 1.822 178.256 176.600 -0.278 0.000 1.048 328 K CA 2.053 58.218 56.287 -0.203 0.000 0.927 328 K CB -0.420 31.982 32.500 -0.164 0.000 0.712 328 K HN 0.878 nan 8.250 nan 0.000 0.441 329 Y N 1.480 121.377 120.300 -0.672 0.000 2.193 329 Y HA -0.287 4.264 4.550 0.002 0.000 0.285 329 Y C 1.929 177.778 175.900 -0.085 0.000 1.166 329 Y CA 1.726 59.624 58.100 -0.338 0.000 1.181 329 Y CB -0.445 37.810 38.460 -0.342 0.000 0.976 329 Y HN 0.189 nan 8.280 nan 0.000 0.520 330 L N 0.428 121.537 121.223 -0.190 0.000 1.970 330 L HA -0.208 4.133 4.340 0.002 0.000 0.212 330 L C 2.360 179.094 176.870 -0.226 0.000 1.071 330 L CA 2.398 57.116 54.840 -0.203 0.000 0.751 330 L CB -1.127 40.808 42.059 -0.206 0.000 0.889 330 L HN 0.481 nan 8.230 nan 0.000 0.432 331 L N -2.419 118.713 121.223 -0.151 0.000 2.395 331 L HA 0.030 4.371 4.340 0.002 0.000 0.218 331 L C 2.076 178.852 176.870 -0.157 0.000 1.130 331 L CA 1.169 55.932 54.840 -0.128 0.000 0.826 331 L CB -0.916 41.109 42.059 -0.057 0.000 0.941 331 L HN 0.174 nan 8.230 nan 0.000 0.451 332 E N 0.565 120.658 120.200 -0.178 0.000 2.058 332 E HA -0.200 4.151 4.350 0.002 0.000 0.194 332 E C 2.072 178.535 176.600 -0.230 0.000 0.997 332 E CA 1.491 57.797 56.400 -0.157 0.000 0.801 332 E CB -0.202 29.435 29.700 -0.105 0.000 0.746 332 E HN 0.687 nan 8.360 nan 0.000 0.450 333 Q N -0.460 119.107 119.800 -0.388 0.000 2.376 333 Q HA 0.053 4.395 4.340 0.002 0.000 0.206 333 Q C 1.555 177.201 176.000 -0.590 0.000 0.921 333 Q CA 0.645 56.166 55.803 -0.471 0.000 0.911 333 Q CB 0.513 28.904 28.738 -0.580 0.000 1.032 333 Q HN 0.145 nan 8.270 nan 0.000 0.510 334 K N -1.011 119.050 120.400 -0.566 0.000 2.511 334 K HA 0.272 4.594 4.320 0.002 0.000 0.206 334 K C 0.596 177.031 176.600 -0.275 0.000 1.333 334 K CA 0.782 56.703 56.287 -0.611 0.000 0.957 334 K CB 1.681 33.571 32.500 -1.017 0.000 1.172 334 K HN 0.173 nan 8.250 nan 0.000 0.547 335 G N 2.666 111.362 108.800 -0.172 0.000 2.690 335 G HA2 -0.271 3.690 3.960 0.002 0.000 0.686 335 G HA3 -0.271 3.690 3.960 0.002 0.000 0.686 335 G C 0.561 175.463 174.900 0.003 0.000 1.277 335 G CA 0.125 45.182 45.100 -0.072 0.000 0.799 335 G HN 0.210 nan 8.290 nan 0.000 0.613 336 Q N -0.088 119.714 119.800 0.003 0.000 2.124 336 Q HA -0.086 4.255 4.340 0.002 0.000 0.202 336 Q C 1.927 177.947 176.000 0.033 0.000 0.977 336 Q CA 2.171 57.986 55.803 0.020 0.000 0.850 336 Q CB -0.092 28.650 28.738 0.005 0.000 0.901 336 Q HN 0.684 nan 8.270 nan 0.000 0.429 337 E N 0.272 120.488 120.200 0.026 0.000 2.077 337 E HA -0.189 4.163 4.350 0.002 0.000 0.193 337 E C 1.612 178.230 176.600 0.030 0.000 0.989 337 E CA 1.409 57.820 56.400 0.018 0.000 0.800 337 E CB -0.324 29.380 29.700 0.007 0.000 0.746 337 E HN 0.550 nan 8.360 nan 0.000 0.452 338 Y N 0.726 120.994 120.300 -0.053 0.000 2.081 338 Y HA -0.273 4.278 4.550 0.002 0.000 0.280 338 Y C 1.856 177.749 175.900 -0.012 0.000 1.163 338 Y CA 1.877 59.944 58.100 -0.055 0.000 1.135 338 Y CB -0.160 38.235 38.460 -0.109 0.000 0.970 338 Y HN 0.009 nan 8.280 nan 0.000 0.498 339 I N 0.411 121.082 120.570 0.169 0.000 2.179 339 I HA -0.361 3.810 4.170 0.002 0.000 0.242 339 I C 2.007 178.177 176.117 0.089 0.000 1.088 339 I CA 1.520 62.919 61.300 0.164 0.000 1.357 339 I CB -0.561 37.553 38.000 0.191 0.000 1.051 339 I HN 0.324 nan 8.210 nan 0.000 0.409 340 N N 1.111 119.843 118.700 0.053 0.000 2.166 340 N HA -0.164 4.577 4.740 0.002 0.000 0.186 340 N C 1.535 177.043 175.510 -0.003 0.000 1.019 340 N CA 1.185 54.260 53.050 0.042 0.000 0.856 340 N CB -0.661 37.832 38.487 0.009 0.000 0.993 340 N HN 0.385 nan 8.380 nan 0.000 0.426 341 N N 1.517 120.161 118.700 -0.093 0.000 2.069 341 N HA -0.077 4.664 4.740 0.002 0.000 0.191 341 N C 1.798 177.189 175.510 -0.199 0.000 1.031 341 N CA 0.597 53.553 53.050 -0.156 0.000 0.852 341 N CB -0.388 37.971 38.487 -0.213 0.000 1.018 341 N HN 0.198 nan 8.380 nan 0.000 0.423 342 I N 0.839 121.242 120.570 -0.278 0.000 2.118 342 I HA -0.266 3.906 4.170 0.002 0.000 0.241 342 I C 1.910 177.921 176.117 -0.177 0.000 1.070 342 I CA 1.594 62.728 61.300 -0.277 0.000 1.327 342 I CB -1.536 36.317 38.000 -0.246 0.000 1.034 342 I HN 0.249 nan 8.210 nan 0.000 0.405 343 H N 0.321 119.368 119.070 -0.039 0.000 2.387 343 H HA -0.061 4.496 4.556 0.003 0.000 0.299 343 H C 2.355 177.669 175.328 -0.023 0.000 1.090 343 H CA 1.127 57.178 56.048 0.005 0.000 1.332 343 H CB -0.101 29.649 29.762 -0.020 0.000 1.386 343 H HN 0.205 nan 8.280 nan 0.000 0.516 344 L N -0.502 120.747 121.223 0.044 0.000 2.027 344 L HA -0.187 4.154 4.340 0.002 0.000 0.206 344 L C 2.388 179.221 176.870 -0.062 0.000 1.074 344 L CA 1.489 56.324 54.840 -0.010 0.000 0.745 344 L CB -0.501 41.539 42.059 -0.031 0.000 0.898 344 L HN 0.313 nan 8.230 nan 0.000 0.433 345 T N -1.654 112.813 114.554 -0.145 0.000 2.607 345 T HA -0.284 4.068 4.350 0.002 0.000 0.267 345 T C 1.732 176.302 174.700 -0.215 0.000 1.049 345 T CA 2.038 64.004 62.100 -0.224 0.000 1.162 345 T CB -0.552 68.098 68.868 -0.363 0.000 0.863 345 T HN 0.450 nan 8.240 nan 0.000 0.424 346 H N 0.392 119.397 119.070 -0.107 0.000 2.387 346 H HA 0.022 4.579 4.556 0.002 0.000 0.299 346 H C 2.761 178.049 175.328 -0.068 0.000 1.090 346 H CA 1.363 57.347 56.048 -0.107 0.000 1.332 346 H CB -0.184 29.476 29.762 -0.170 0.000 1.386 346 H HN 0.191 nan 8.280 nan 0.000 0.516 347 S N 0.246 115.983 115.700 0.061 0.000 2.370 347 S HA -0.138 4.333 4.470 0.002 0.000 0.226 347 S C 2.076 176.680 174.600 0.006 0.000 1.033 347 S CA 1.154 59.373 58.200 0.031 0.000 1.011 347 S CB -0.256 62.960 63.200 0.027 0.000 0.852 347 S HN 0.239 nan 8.310 nan 0.000 0.457 348 L N 2.206 123.420 121.223 -0.015 0.000 2.056 348 L HA -0.087 4.255 4.340 0.002 0.000 0.207 348 L C 2.219 179.077 176.870 -0.020 0.000 1.078 348 L CA 2.336 57.162 54.840 -0.024 0.000 0.749 348 L CB -0.853 41.182 42.059 -0.041 0.000 0.901 348 L HN 0.413 nan 8.230 nan 0.000 0.433 349 E N -0.966 119.219 120.200 -0.025 0.000 2.107 349 E HA -0.246 4.106 4.350 0.002 0.000 0.191 349 E C 2.051 178.650 176.600 -0.001 0.000 0.982 349 E CA 1.375 57.764 56.400 -0.017 0.000 0.809 349 E CB -0.747 28.937 29.700 -0.026 0.000 0.756 349 E HN 0.556 nan 8.360 nan 0.000 0.459 350 E N 0.339 120.545 120.200 0.010 0.000 2.204 350 E HA -0.186 4.165 4.350 0.002 0.000 0.195 350 E C 1.766 178.368 176.600 0.004 0.000 0.990 350 E CA 1.208 57.614 56.400 0.010 0.000 0.821 350 E CB -0.272 29.436 29.700 0.014 0.000 0.750 350 E HN 0.474 nan 8.360 nan 0.000 0.477 351 C N -0.018 119.282 119.300 0.000 0.000 2.467 351 C HA 0.013 4.474 4.460 0.002 0.000 0.279 351 C C 2.593 177.581 174.990 -0.004 0.000 1.347 351 C CA 0.177 59.193 59.018 -0.002 0.000 1.748 351 C CB -0.991 26.747 27.740 -0.005 0.000 1.977 351 C HN 0.383 nan 8.230 nan 0.000 0.501 352 L N 0.264 121.484 121.223 -0.006 0.000 2.095 352 L HA 0.076 4.418 4.340 0.002 0.000 0.204 352 L C 2.619 179.486 176.870 -0.004 0.000 1.080 352 L CA 1.572 56.407 54.840 -0.007 0.000 0.759 352 L CB -0.903 41.149 42.059 -0.012 0.000 0.914 352 L HN 0.249 nan 8.230 nan 0.000 0.439 353 V N -0.975 118.937 119.914 -0.002 0.000 2.407 353 V HA -0.114 4.008 4.120 0.002 0.000 0.248 353 V C 1.360 177.454 176.094 0.000 0.000 1.055 353 V CA 1.224 63.524 62.300 0.000 0.000 1.049 353 V CB -0.094 31.731 31.823 0.003 0.000 0.662 353 V HN 0.553 nan 8.190 nan 0.000 0.455 354 R N 0.000 120.500 120.500 0.000 0.000 2.786 354 R HA 0.000 4.341 4.340 0.002 0.000 0.208 354 R CA 0.000 56.100 56.100 0.000 0.000 0.921 354 R CB 0.000 30.300 30.300 0.001 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535